USER MOD reduce.3.24.130724 H: found=0, std=0, add=330, rem=0, adj=17 USER MOD reduce.3.24.130724 removed 330 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 51 SER OG : rot -90:sc= 0.724 USER MOD Set 1.2: A 52 HIS :FLIP no HD1:sc= -5.16! C(o=-6.7!,f=-4.4!) USER MOD Set 2.1: A 33 ASN : amide:sc= -1.52! C(o=-1.5!,f=-4.2!) USER MOD Set 2.2: A 36 ASN :FLIP amide:sc= -0.0102 F(o=-2.9,f=-1.5) USER MOD Set 3.1: A 13 LYS NZ :NH3+ -159:sc= -1.25 (180deg=-1.78!) USER MOD Set 3.2: A 35 CYS SG : rot 180:sc= 0.043 USER MOD Set 3.3: A 39 ASN : amide:sc= -3.85 X(o=-5.1,f=-5.1!) USER MOD Single : A 5 SER OG : rot 180:sc= -0.123 USER MOD Single : A 9 SER OG : rot 180:sc= 0 USER MOD Single : A 11 TYR OH : rot 180:sc= -0.861 USER MOD Single : A 20 TYR OH : rot 180:sc= -0.831 USER MOD Single : A 26 SER OG : rot 104:sc= 0.937 USER MOD Single : A 28 ASN :FLIP amide:sc= -0.0524 F(o=-0.64,f=-0.052) USER MOD Single : A 29 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 30 THR OG1 : rot 180:sc= -1.32 USER MOD Single : A 31 TYR OH : rot 121:sc= 0.11 USER MOD Single : A 34 LYS NZ :NH3+ 155:sc= -0.943 (180deg=-1.32) USER MOD Single : A 44 SER OG : rot -67:sc= 0.884 USER MOD Single : A 45 ASN : amide:sc= -0.391 X(o=-0.39,f=-0.2) USER MOD Single : A 47 THR OG1 : rot 180:sc= 0 USER MOD Single : A 49 THR OG1 : rot 180:sc= -0.199 USER MOD Single : A 55 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 58 N SER A 5 1.513 10.703 -1.317 1.00 0.00 N ATOM 59 CA SER A 5 2.132 9.685 -2.162 1.00 0.00 C ATOM 60 C SER A 5 2.722 8.564 -1.311 1.00 0.00 C ATOM 61 O SER A 5 2.678 8.615 -0.081 1.00 0.00 O ATOM 62 CB SER A 5 3.183 10.293 -3.081 1.00 0.00 C ATOM 63 OG SER A 5 3.961 9.293 -3.714 1.00 0.00 O ATOM 0 HA SER A 5 1.356 9.255 -2.795 1.00 0.00 H new ATOM 0 HB2 SER A 5 2.695 10.908 -3.837 1.00 0.00 H new ATOM 0 HB3 SER A 5 3.834 10.952 -2.506 1.00 0.00 H new ATOM 0 HG SER A 5 4.625 9.716 -4.298 1.00 0.00 H new ATOM 69 N VAL A 6 3.047 7.452 -1.970 1.00 0.00 N ATOM 70 CA VAL A 6 3.200 6.173 -1.281 1.00 0.00 C ATOM 71 C VAL A 6 4.680 5.793 -1.207 1.00 0.00 C ATOM 72 O VAL A 6 5.302 5.499 -2.230 1.00 0.00 O ATOM 73 CB VAL A 6 2.328 5.092 -1.946 1.00 0.00 C ATOM 74 CG1 VAL A 6 2.188 3.841 -1.086 1.00 0.00 C ATOM 75 CG2 VAL A 6 0.961 5.628 -2.342 1.00 0.00 C ATOM 0 H VAL A 6 3.209 7.412 -2.976 1.00 0.00 H new ATOM 0 HA VAL A 6 2.844 6.263 -0.255 1.00 0.00 H new ATOM 0 HB VAL A 6 2.853 4.803 -2.856 1.00 0.00 H new ATOM 0 HG11 VAL A 6 1.564 3.112 -1.603 1.00 0.00 H new ATOM 0 HG12 VAL A 6 3.173 3.411 -0.905 1.00 0.00 H new ATOM 0 HG13 VAL A 6 1.727 4.104 -0.134 1.00 0.00 H new ATOM 0 HG21 VAL A 6 0.379 4.832 -2.807 1.00 0.00 H new ATOM 0 HG22 VAL A 6 0.440 5.987 -1.455 1.00 0.00 H new ATOM 0 HG23 VAL A 6 1.083 6.449 -3.048 1.00 0.00 H new ATOM 85 N ASP A 7 5.102 5.449 0.010 1.00 0.00 N ATOM 86 CA ASP A 7 6.418 4.868 0.226 1.00 0.00 C ATOM 87 C ASP A 7 6.300 3.386 0.557 1.00 0.00 C ATOM 88 O ASP A 7 6.037 3.005 1.696 1.00 0.00 O ATOM 89 CB ASP A 7 7.227 5.674 1.242 1.00 0.00 C ATOM 90 CG ASP A 7 8.726 5.508 1.083 1.00 0.00 C ATOM 91 OD1 ASP A 7 9.255 6.129 0.136 1.00 0.00 O ATOM 92 OD2 ASP A 7 9.374 4.806 1.873 1.00 0.00 O ATOM 0 H ASP A 7 4.548 5.565 0.859 1.00 0.00 H new ATOM 0 HA ASP A 7 6.990 4.926 -0.700 1.00 0.00 H new ATOM 0 HB2 ASP A 7 6.973 6.729 1.143 1.00 0.00 H new ATOM 0 HB3 ASP A 7 6.940 5.370 2.248 1.00 0.00 H new ATOM 97 N CYS A 8 6.695 2.557 -0.409 1.00 0.00 N ATOM 98 CA CYS A 8 6.592 1.113 -0.250 1.00 0.00 C ATOM 99 C CYS A 8 8.000 0.508 -0.152 1.00 0.00 C ATOM 100 O CYS A 8 8.190 -0.665 -0.486 1.00 0.00 O ATOM 101 CB CYS A 8 5.785 0.465 -1.364 1.00 0.00 C ATOM 102 SG CYS A 8 4.162 1.201 -1.675 1.00 0.00 S ATOM 0 H CYS A 8 7.085 2.860 -1.301 1.00 0.00 H new ATOM 0 HA CYS A 8 6.050 0.910 0.673 1.00 0.00 H new ATOM 0 HB2 CYS A 8 6.367 0.509 -2.284 1.00 0.00 H new ATOM 0 HB3 CYS A 8 5.647 -0.589 -1.124 1.00 0.00 H new ATOM 107 N SER A 9 8.812 1.147 0.691 1.00 0.00 N ATOM 108 CA SER A 9 10.067 0.562 1.141 1.00 0.00 C ATOM 109 C SER A 9 9.880 -0.122 2.492 1.00 0.00 C ATOM 110 O SER A 9 10.817 -0.213 3.289 1.00 0.00 O ATOM 111 CB SER A 9 11.180 1.600 1.191 1.00 0.00 C ATOM 112 OG SER A 9 11.691 1.876 -0.100 1.00 0.00 O ATOM 0 H SER A 9 8.619 2.072 1.075 1.00 0.00 H new ATOM 0 HA SER A 9 10.369 -0.194 0.416 1.00 0.00 H new ATOM 0 HB2 SER A 9 10.802 2.519 1.638 1.00 0.00 H new ATOM 0 HB3 SER A 9 11.985 1.241 1.833 1.00 0.00 H new ATOM 0 HG SER A 9 12.402 2.547 -0.034 1.00 0.00 H new ATOM 118 N GLU A 10 8.733 -0.784 2.648 1.00 0.00 N ATOM 119 CA GLU A 10 8.589 -1.803 3.693 1.00 0.00 C ATOM 120 C GLU A 10 8.020 -3.084 3.096 1.00 0.00 C ATOM 121 O GLU A 10 7.252 -3.799 3.742 1.00 0.00 O ATOM 122 CB GLU A 10 7.662 -1.221 4.765 1.00 0.00 C ATOM 123 CG GLU A 10 7.698 -1.568 6.141 1.00 0.00 C ATOM 124 CD GLU A 10 7.607 -0.447 7.133 1.00 0.00 C ATOM 125 OE1 GLU A 10 6.670 0.338 6.872 1.00 0.00 O ATOM 126 OE2 GLU A 10 8.401 -0.269 8.040 1.00 0.00 O ATOM 0 H GLU A 10 7.902 -0.638 2.075 1.00 0.00 H new ATOM 0 HA GLU A 10 9.552 -2.059 4.136 1.00 0.00 H new ATOM 0 HB2 GLU A 10 7.796 -0.140 4.724 1.00 0.00 H new ATOM 0 HB3 GLU A 10 6.646 -1.429 4.429 1.00 0.00 H new ATOM 0 HG2 GLU A 10 6.878 -2.260 6.337 1.00 0.00 H new ATOM 0 HG3 GLU A 10 8.625 -2.111 6.328 1.00 0.00 H new ATOM 133 N TYR A 11 8.252 -3.261 1.799 1.00 0.00 N ATOM 134 CA TYR A 11 7.603 -4.327 1.046 1.00 0.00 C ATOM 135 C TYR A 11 8.662 -5.166 0.320 1.00 0.00 C ATOM 136 O TYR A 11 9.768 -4.665 0.087 1.00 0.00 O ATOM 137 CB TYR A 11 6.583 -3.753 0.044 1.00 0.00 C ATOM 138 CG TYR A 11 5.341 -3.170 0.684 1.00 0.00 C ATOM 139 CD1 TYR A 11 5.281 -1.812 0.998 1.00 0.00 C ATOM 140 CD2 TYR A 11 4.151 -3.911 0.746 1.00 0.00 C ATOM 141 CE1 TYR A 11 4.131 -1.244 1.537 1.00 0.00 C ATOM 142 CE2 TYR A 11 3.000 -3.365 1.316 1.00 0.00 C ATOM 143 CZ TYR A 11 2.979 -2.012 1.653 1.00 0.00 C ATOM 144 OH TYR A 11 1.857 -1.412 2.152 1.00 0.00 O ATOM 0 H TYR A 11 8.884 -2.680 1.248 1.00 0.00 H new ATOM 0 HA TYR A 11 7.060 -4.966 1.742 1.00 0.00 H new ATOM 0 HB2 TYR A 11 7.070 -2.978 -0.549 1.00 0.00 H new ATOM 0 HB3 TYR A 11 6.285 -4.543 -0.646 1.00 0.00 H new ATOM 0 HD1 TYR A 11 6.145 -1.189 0.819 1.00 0.00 H new ATOM 0 HD2 TYR A 11 4.126 -4.915 0.348 1.00 0.00 H new ATOM 0 HE1 TYR A 11 4.134 -0.214 1.863 1.00 0.00 H new ATOM 0 HE2 TYR A 11 2.134 -3.985 1.494 1.00 0.00 H new ATOM 0 HH TYR A 11 1.123 -2.061 2.179 1.00 0.00 H new ATOM 154 N PRO A 12 8.311 -6.345 -0.210 1.00 0.00 N ATOM 155 CA PRO A 12 6.981 -6.937 0.012 1.00 0.00 C ATOM 156 C PRO A 12 6.895 -7.435 1.443 1.00 0.00 C ATOM 157 O PRO A 12 7.894 -7.833 2.045 1.00 0.00 O ATOM 158 CB PRO A 12 6.994 -7.902 -1.168 1.00 0.00 C ATOM 159 CG PRO A 12 8.456 -8.134 -1.520 1.00 0.00 C ATOM 160 CD PRO A 12 9.304 -7.304 -0.576 1.00 0.00 C ATOM 0 HA PRO A 12 6.069 -6.340 -0.007 1.00 0.00 H new ATOM 0 HB2 PRO A 12 6.504 -8.840 -0.907 1.00 0.00 H new ATOM 0 HB3 PRO A 12 6.452 -7.484 -2.017 1.00 0.00 H new ATOM 0 HG2 PRO A 12 8.707 -9.191 -1.428 1.00 0.00 H new ATOM 0 HG3 PRO A 12 8.648 -7.850 -2.555 1.00 0.00 H new ATOM 0 HD2 PRO A 12 9.678 -7.875 0.274 1.00 0.00 H new ATOM 0 HD3 PRO A 12 10.169 -6.856 -1.064 1.00 0.00 H new ATOM 168 N LYS A 13 5.733 -7.198 2.062 1.00 0.00 N ATOM 169 CA LYS A 13 5.493 -7.682 3.414 1.00 0.00 C ATOM 170 C LYS A 13 5.092 -9.158 3.385 1.00 0.00 C ATOM 171 O LYS A 13 4.875 -9.721 2.311 1.00 0.00 O ATOM 172 CB LYS A 13 4.423 -6.887 4.150 1.00 0.00 C ATOM 173 CG LYS A 13 3.415 -6.174 3.248 1.00 0.00 C ATOM 174 CD LYS A 13 2.442 -7.122 2.574 1.00 0.00 C ATOM 175 CE LYS A 13 1.621 -6.511 1.511 1.00 0.00 C ATOM 176 NZ LYS A 13 0.522 -7.385 1.085 1.00 0.00 N ATOM 0 H LYS A 13 4.957 -6.680 1.650 1.00 0.00 H new ATOM 0 HA LYS A 13 6.429 -7.553 3.957 1.00 0.00 H new ATOM 0 HB2 LYS A 13 3.881 -7.562 4.813 1.00 0.00 H new ATOM 0 HB3 LYS A 13 4.912 -6.145 4.781 1.00 0.00 H new ATOM 0 HG2 LYS A 13 2.856 -5.450 3.840 1.00 0.00 H new ATOM 0 HG3 LYS A 13 3.954 -5.613 2.484 1.00 0.00 H new ATOM 0 HD2 LYS A 13 3.003 -7.954 2.148 1.00 0.00 H new ATOM 0 HD3 LYS A 13 1.779 -7.539 3.332 1.00 0.00 H new ATOM 0 HE2 LYS A 13 1.213 -5.566 1.868 1.00 0.00 H new ATOM 0 HE3 LYS A 13 2.253 -6.281 0.653 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 0.201 -7.102 0.137 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 0.852 -8.371 1.059 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 -0.268 -7.302 1.757 1.00 0.00 H new ATOM 257 N GLU A 19 -6.287 -4.890 4.200 1.00 0.00 N ATOM 258 CA GLU A 19 -7.624 -4.281 4.100 1.00 0.00 C ATOM 259 C GLU A 19 -7.744 -3.518 2.788 1.00 0.00 C ATOM 260 O GLU A 19 -6.740 -3.187 2.154 1.00 0.00 O ATOM 261 CB GLU A 19 -7.787 -3.356 5.309 1.00 0.00 C ATOM 262 CG GLU A 19 -9.031 -2.888 5.809 1.00 0.00 C ATOM 263 CD GLU A 19 -9.277 -3.038 7.281 1.00 0.00 C ATOM 264 OE1 GLU A 19 -9.370 -4.236 7.624 1.00 0.00 O ATOM 265 OE2 GLU A 19 -9.452 -2.103 8.044 1.00 0.00 O ATOM 0 HA GLU A 19 -8.411 -5.035 4.105 1.00 0.00 H new ATOM 0 HB2 GLU A 19 -7.299 -3.862 6.142 1.00 0.00 H new ATOM 0 HB3 GLU A 19 -7.198 -2.466 5.088 1.00 0.00 H new ATOM 0 HG2 GLU A 19 -9.120 -1.831 5.557 1.00 0.00 H new ATOM 0 HG3 GLU A 19 -9.827 -3.411 5.278 1.00 0.00 H new ATOM 271 N TYR A 20 -8.972 -3.440 2.279 1.00 0.00 N ATOM 272 CA TYR A 20 -9.214 -2.948 0.935 1.00 0.00 C ATOM 273 C TYR A 20 -9.105 -1.416 0.903 1.00 0.00 C ATOM 274 O TYR A 20 -9.787 -0.741 1.683 1.00 0.00 O ATOM 275 CB TYR A 20 -10.596 -3.389 0.409 1.00 0.00 C ATOM 276 CG TYR A 20 -10.895 -2.907 -1.000 1.00 0.00 C ATOM 277 CD1 TYR A 20 -11.182 -1.564 -1.256 1.00 0.00 C ATOM 278 CD2 TYR A 20 -10.640 -3.742 -2.089 1.00 0.00 C ATOM 279 CE1 TYR A 20 -11.252 -1.074 -2.561 1.00 0.00 C ATOM 280 CE2 TYR A 20 -10.746 -3.280 -3.397 1.00 0.00 C ATOM 281 CZ TYR A 20 -11.075 -1.951 -3.629 1.00 0.00 C ATOM 282 OH TYR A 20 -11.264 -1.555 -4.924 1.00 0.00 O ATOM 0 H TYR A 20 -9.815 -3.714 2.784 1.00 0.00 H new ATOM 0 HA TYR A 20 -8.454 -3.378 0.283 1.00 0.00 H new ATOM 0 HB2 TYR A 20 -10.653 -4.477 0.431 1.00 0.00 H new ATOM 0 HB3 TYR A 20 -11.367 -3.016 1.083 1.00 0.00 H new ATOM 0 HD1 TYR A 20 -11.353 -0.892 -0.428 1.00 0.00 H new ATOM 0 HD2 TYR A 20 -10.354 -4.768 -1.913 1.00 0.00 H new ATOM 0 HE1 TYR A 20 -11.441 -0.026 -2.741 1.00 0.00 H new ATOM 0 HE2 TYR A 20 -10.574 -3.950 -4.226 1.00 0.00 H new ATOM 0 HH TYR A 20 -11.091 -2.309 -5.525 1.00 0.00 H new ATOM 292 N ARG A 21 -8.630 -0.912 -0.235 1.00 0.00 N ATOM 293 CA ARG A 21 -8.921 0.453 -0.662 1.00 0.00 C ATOM 294 C ARG A 21 -8.186 0.747 -1.978 1.00 0.00 C ATOM 295 O ARG A 21 -7.104 0.210 -2.216 1.00 0.00 O ATOM 296 CB ARG A 21 -8.535 1.484 0.396 1.00 0.00 C ATOM 297 CG ARG A 21 -7.133 1.328 0.968 1.00 0.00 C ATOM 298 CD ARG A 21 -7.079 1.719 2.406 1.00 0.00 C ATOM 299 NE ARG A 21 -6.693 3.112 2.581 1.00 0.00 N ATOM 300 CZ ARG A 21 -7.534 4.132 2.398 1.00 0.00 C ATOM 301 NH1 ARG A 21 -8.838 3.936 2.227 1.00 0.00 N ATOM 302 NH2 ARG A 21 -7.063 5.379 2.437 1.00 0.00 N ATOM 0 H ARG A 21 -8.038 -1.434 -0.881 1.00 0.00 H new ATOM 0 HA ARG A 21 -9.998 0.532 -0.811 1.00 0.00 H new ATOM 0 HB2 ARG A 21 -8.624 2.479 -0.039 1.00 0.00 H new ATOM 0 HB3 ARG A 21 -9.253 1.428 1.214 1.00 0.00 H new ATOM 0 HG2 ARG A 21 -6.808 0.293 0.860 1.00 0.00 H new ATOM 0 HG3 ARG A 21 -6.436 1.942 0.397 1.00 0.00 H new ATOM 0 HD2 ARG A 21 -8.055 1.554 2.863 1.00 0.00 H new ATOM 0 HD3 ARG A 21 -6.369 1.078 2.929 1.00 0.00 H new ATOM 0 HE ARG A 21 -5.733 3.318 2.857 1.00 0.00 H new ATOM 0 HH11 ARG A 21 -9.217 2.989 2.234 1.00 0.00 H new ATOM 0 HH12 ARG A 21 -9.460 4.733 2.089 1.00 0.00 H new ATOM 0 HH21 ARG A 21 -6.071 5.544 2.605 1.00 0.00 H new ATOM 0 HH22 ARG A 21 -7.695 6.167 2.299 1.00 0.00 H new ATOM 316 N PRO A 22 -8.855 1.377 -2.957 1.00 0.00 N ATOM 317 CA PRO A 22 -8.475 1.319 -4.372 1.00 0.00 C ATOM 318 C PRO A 22 -7.404 2.359 -4.655 1.00 0.00 C ATOM 319 O PRO A 22 -7.518 3.518 -4.248 1.00 0.00 O ATOM 320 CB PRO A 22 -9.881 1.456 -4.951 1.00 0.00 C ATOM 321 CG PRO A 22 -10.710 2.170 -3.898 1.00 0.00 C ATOM 322 CD PRO A 22 -9.874 2.302 -2.636 1.00 0.00 C ATOM 0 HA PRO A 22 -7.969 0.452 -4.797 1.00 0.00 H new ATOM 0 HB2 PRO A 22 -9.864 2.023 -5.882 1.00 0.00 H new ATOM 0 HB3 PRO A 22 -10.304 0.478 -5.181 1.00 0.00 H new ATOM 0 HG2 PRO A 22 -11.013 3.154 -4.257 1.00 0.00 H new ATOM 0 HG3 PRO A 22 -11.623 1.611 -3.691 1.00 0.00 H new ATOM 0 HD2 PRO A 22 -9.495 3.313 -2.484 1.00 0.00 H new ATOM 0 HD3 PRO A 22 -10.423 2.029 -1.735 1.00 0.00 H new ATOM 330 N LEU A 23 -6.468 2.008 -5.539 1.00 0.00 N ATOM 331 CA LEU A 23 -5.680 3.005 -6.257 1.00 0.00 C ATOM 332 C LEU A 23 -5.590 2.635 -7.738 1.00 0.00 C ATOM 333 O LEU A 23 -6.182 1.645 -8.173 1.00 0.00 O ATOM 334 CB LEU A 23 -4.310 3.115 -5.567 1.00 0.00 C ATOM 335 CG LEU A 23 -4.281 2.963 -4.060 1.00 0.00 C ATOM 336 CD1 LEU A 23 -3.869 1.550 -3.662 1.00 0.00 C ATOM 337 CD2 LEU A 23 -3.305 3.972 -3.464 1.00 0.00 C ATOM 0 H LEU A 23 -6.239 1.042 -5.773 1.00 0.00 H new ATOM 0 HA LEU A 23 -6.152 3.987 -6.225 1.00 0.00 H new ATOM 0 HB2 LEU A 23 -3.654 2.358 -5.996 1.00 0.00 H new ATOM 0 HB3 LEU A 23 -3.882 4.086 -5.817 1.00 0.00 H new ATOM 0 HG LEU A 23 -5.283 3.148 -3.674 1.00 0.00 H new ATOM 0 HD11 LEU A 23 -3.856 1.467 -2.575 1.00 0.00 H new ATOM 0 HD12 LEU A 23 -4.582 0.834 -4.072 1.00 0.00 H new ATOM 0 HD13 LEU A 23 -2.874 1.337 -4.054 1.00 0.00 H new ATOM 0 HD21 LEU A 23 -3.285 3.862 -2.380 1.00 0.00 H new ATOM 0 HD22 LEU A 23 -2.307 3.794 -3.865 1.00 0.00 H new ATOM 0 HD23 LEU A 23 -3.624 4.982 -3.720 1.00 0.00 H new ATOM 349 N CYS A 24 -4.664 3.286 -8.437 1.00 0.00 N ATOM 350 CA CYS A 24 -4.144 2.739 -9.698 1.00 0.00 C ATOM 351 C CYS A 24 -2.621 2.817 -9.691 1.00 0.00 C ATOM 352 O CYS A 24 -2.028 3.518 -8.869 1.00 0.00 O ATOM 353 CB CYS A 24 -4.751 3.461 -10.894 1.00 0.00 C ATOM 354 SG CYS A 24 -4.441 2.675 -12.494 1.00 0.00 S ATOM 0 H CYS A 24 -4.260 4.181 -8.161 1.00 0.00 H new ATOM 0 HA CYS A 24 -4.432 1.692 -9.788 1.00 0.00 H new ATOM 0 HB2 CYS A 24 -5.828 3.538 -10.746 1.00 0.00 H new ATOM 0 HB3 CYS A 24 -4.360 4.478 -10.923 1.00 0.00 H new ATOM 359 N GLY A 25 -2.003 1.845 -10.368 1.00 0.00 N ATOM 360 CA GLY A 25 -0.556 1.873 -10.544 1.00 0.00 C ATOM 361 C GLY A 25 -0.190 2.796 -11.710 1.00 0.00 C ATOM 362 O GLY A 25 -1.077 3.274 -12.423 1.00 0.00 O ATOM 0 H GLY A 25 -2.474 1.046 -10.794 1.00 0.00 H new ATOM 0 HA2 GLY A 25 -0.076 2.221 -9.629 1.00 0.00 H new ATOM 0 HA3 GLY A 25 -0.185 0.866 -10.735 1.00 0.00 H new ATOM 366 N SER A 26 1.081 2.732 -12.100 1.00 0.00 N ATOM 367 CA SER A 26 1.512 3.221 -13.404 1.00 0.00 C ATOM 368 C SER A 26 1.612 2.070 -14.398 1.00 0.00 C ATOM 369 O SER A 26 2.403 2.106 -15.339 1.00 0.00 O ATOM 370 CB SER A 26 2.825 3.986 -13.308 1.00 0.00 C ATOM 371 OG SER A 26 2.890 4.759 -12.123 1.00 0.00 O ATOM 0 H SER A 26 1.832 2.345 -11.528 1.00 0.00 H new ATOM 0 HA SER A 26 0.760 3.921 -13.767 1.00 0.00 H new ATOM 0 HB2 SER A 26 3.659 3.284 -13.332 1.00 0.00 H new ATOM 0 HB3 SER A 26 2.932 4.638 -14.175 1.00 0.00 H new ATOM 0 HG SER A 26 3.478 4.316 -11.476 1.00 0.00 H new ATOM 377 N ASP A 27 0.929 0.977 -14.070 1.00 0.00 N ATOM 378 CA ASP A 27 0.996 -0.234 -14.872 1.00 0.00 C ATOM 379 C ASP A 27 -0.292 -0.447 -15.653 1.00 0.00 C ATOM 380 O ASP A 27 -0.558 -1.533 -16.169 1.00 0.00 O ATOM 381 CB ASP A 27 1.408 -1.436 -14.014 1.00 0.00 C ATOM 382 CG ASP A 27 0.352 -1.831 -13.000 1.00 0.00 C ATOM 383 OD1 ASP A 27 -0.553 -1.039 -12.686 1.00 0.00 O ATOM 384 OD2 ASP A 27 0.311 -3.046 -12.696 1.00 0.00 O ATOM 0 H ASP A 27 0.323 0.908 -13.253 1.00 0.00 H new ATOM 0 HA ASP A 27 1.779 -0.120 -15.622 1.00 0.00 H new ATOM 0 HB2 ASP A 27 1.615 -2.286 -14.665 1.00 0.00 H new ATOM 0 HB3 ASP A 27 2.335 -1.201 -13.492 1.00 0.00 H new ATOM 389 N ASN A 28 -1.148 0.574 -15.624 1.00 0.00 N ATOM 390 CA ASN A 28 -2.438 0.497 -16.296 1.00 0.00 C ATOM 391 C ASN A 28 -3.343 -0.518 -15.605 1.00 0.00 C ATOM 392 O ASN A 28 -4.291 -1.027 -16.205 1.00 0.00 O ATOM 393 CB ASN A 28 -2.277 0.273 -17.798 1.00 0.00 C ATOM 394 CG ASN A 28 -1.190 1.128 -18.419 1.00 0.00 C ATOM 395 OD1 ASN A 28 -1.032 2.348 -17.906 1.00 0.00 O flip ATOM 396 ND2 ASN A 28 -0.534 0.715 -19.387 1.00 0.00 N flip ATOM 0 H ASN A 28 -0.971 1.457 -15.145 1.00 0.00 H new ATOM 0 HA ASN A 28 -2.942 1.459 -16.208 1.00 0.00 H new ATOM 0 HB2 ASN A 28 -2.051 -0.778 -17.979 1.00 0.00 H new ATOM 0 HB3 ASN A 28 -3.224 0.486 -18.294 1.00 0.00 H new ATOM 0 HD21 ASN A 28 -0.691 -0.227 -19.744 1.00 0.00 H new ATOM 0 HD22 ASN A 28 0.162 1.318 -19.826 1.00 0.00 H new ATOM 403 N LYS A 29 -3.254 -0.525 -14.270 1.00 0.00 N ATOM 404 CA LYS A 29 -4.079 -1.423 -13.473 1.00 0.00 C ATOM 405 C LYS A 29 -4.583 -0.709 -12.219 1.00 0.00 C ATOM 406 O LYS A 29 -3.782 -0.212 -11.423 1.00 0.00 O ATOM 407 CB LYS A 29 -3.318 -2.681 -13.054 1.00 0.00 C ATOM 408 CG LYS A 29 -2.255 -3.130 -14.057 1.00 0.00 C ATOM 409 CD LYS A 29 -2.842 -3.712 -15.328 1.00 0.00 C ATOM 410 CE LYS A 29 -2.790 -5.183 -15.416 1.00 0.00 C ATOM 411 NZ LYS A 29 -1.581 -5.653 -16.104 1.00 0.00 N ATOM 0 H LYS A 29 -2.628 0.073 -13.731 1.00 0.00 H new ATOM 0 HA LYS A 29 -4.920 -1.721 -14.100 1.00 0.00 H new ATOM 0 HB2 LYS A 29 -2.840 -2.500 -12.091 1.00 0.00 H new ATOM 0 HB3 LYS A 29 -4.031 -3.493 -12.909 1.00 0.00 H new ATOM 0 HG2 LYS A 29 -1.623 -2.279 -14.312 1.00 0.00 H new ATOM 0 HG3 LYS A 29 -1.612 -3.874 -13.587 1.00 0.00 H new ATOM 0 HD2 LYS A 29 -3.881 -3.394 -15.411 1.00 0.00 H new ATOM 0 HD3 LYS A 29 -2.311 -3.292 -16.182 1.00 0.00 H new ATOM 0 HE2 LYS A 29 -2.823 -5.607 -14.412 1.00 0.00 H new ATOM 0 HE3 LYS A 29 -3.672 -5.545 -15.945 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 -1.586 -6.692 -16.143 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 -1.561 -5.270 -17.071 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 -0.739 -5.330 -15.586 1.00 0.00 H new ATOM 425 N THR A 30 -5.858 -0.935 -11.908 1.00 0.00 N ATOM 426 CA THR A 30 -6.378 -0.654 -10.572 1.00 0.00 C ATOM 427 C THR A 30 -5.857 -1.682 -9.577 1.00 0.00 C ATOM 428 O THR A 30 -5.723 -2.863 -9.888 1.00 0.00 O ATOM 429 CB THR A 30 -7.963 -0.616 -10.563 1.00 0.00 C ATOM 430 OG1 THR A 30 -8.358 0.042 -11.807 1.00 0.00 O ATOM 431 CG2 THR A 30 -8.558 0.073 -9.335 1.00 0.00 C ATOM 0 H THR A 30 -6.547 -1.310 -12.560 1.00 0.00 H new ATOM 0 HA THR A 30 -6.025 0.333 -10.273 1.00 0.00 H new ATOM 0 HB THR A 30 -8.357 -1.631 -10.501 1.00 0.00 H new ATOM 0 HG1 THR A 30 -9.336 0.091 -11.855 1.00 0.00 H new ATOM 0 HG21 THR A 30 -9.646 0.059 -9.401 1.00 0.00 H new ATOM 0 HG22 THR A 30 -8.243 -0.453 -8.434 1.00 0.00 H new ATOM 0 HG23 THR A 30 -8.210 1.105 -9.293 1.00 0.00 H new ATOM 439 N TYR A 31 -5.666 -1.231 -8.339 1.00 0.00 N ATOM 440 CA TYR A 31 -5.110 -2.086 -7.301 1.00 0.00 C ATOM 441 C TYR A 31 -6.066 -2.172 -6.114 1.00 0.00 C ATOM 442 O TYR A 31 -6.649 -1.167 -5.703 1.00 0.00 O ATOM 443 CB TYR A 31 -3.720 -1.588 -6.854 1.00 0.00 C ATOM 444 CG TYR A 31 -2.572 -2.166 -7.657 1.00 0.00 C ATOM 445 CD1 TYR A 31 -2.383 -3.548 -7.712 1.00 0.00 C ATOM 446 CD2 TYR A 31 -1.855 -1.371 -8.559 1.00 0.00 C ATOM 447 CE1 TYR A 31 -1.426 -4.115 -8.548 1.00 0.00 C ATOM 448 CE2 TYR A 31 -0.851 -1.917 -9.358 1.00 0.00 C ATOM 449 CZ TYR A 31 -0.670 -3.299 -9.378 1.00 0.00 C ATOM 450 OH TYR A 31 0.205 -3.898 -10.242 1.00 0.00 O ATOM 0 H TYR A 31 -5.888 -0.283 -8.034 1.00 0.00 H new ATOM 0 HA TYR A 31 -4.984 -3.086 -7.716 1.00 0.00 H new ATOM 0 HB2 TYR A 31 -3.693 -0.501 -6.930 1.00 0.00 H new ATOM 0 HB3 TYR A 31 -3.577 -1.837 -5.803 1.00 0.00 H new ATOM 0 HD1 TYR A 31 -2.992 -4.190 -7.093 1.00 0.00 H new ATOM 0 HD2 TYR A 31 -2.083 -0.318 -8.637 1.00 0.00 H new ATOM 0 HE1 TYR A 31 -1.272 -5.184 -8.551 1.00 0.00 H new ATOM 0 HE2 TYR A 31 -0.220 -1.276 -9.955 1.00 0.00 H new ATOM 0 HH TYR A 31 -0.025 -3.653 -11.163 1.00 0.00 H new ATOM 460 N GLY A 32 -6.417 -3.405 -5.756 1.00 0.00 N ATOM 461 CA GLY A 32 -7.522 -3.649 -4.838 1.00 0.00 C ATOM 462 C GLY A 32 -7.240 -3.007 -3.483 1.00 0.00 C ATOM 463 O GLY A 32 -7.956 -2.098 -3.058 1.00 0.00 O ATOM 0 H GLY A 32 -5.951 -4.249 -6.089 1.00 0.00 H new ATOM 0 HA2 GLY A 32 -8.445 -3.245 -5.254 1.00 0.00 H new ATOM 0 HA3 GLY A 32 -7.671 -4.722 -4.715 1.00 0.00 H new ATOM 467 N ASN A 33 -6.051 -3.291 -2.958 1.00 0.00 N ATOM 468 CA ASN A 33 -5.551 -2.601 -1.779 1.00 0.00 C ATOM 469 C ASN A 33 -4.183 -1.984 -2.061 1.00 0.00 C ATOM 470 O ASN A 33 -3.499 -2.379 -3.008 1.00 0.00 O ATOM 471 CB ASN A 33 -5.588 -3.492 -0.541 1.00 0.00 C ATOM 472 CG ASN A 33 -5.276 -4.947 -0.836 1.00 0.00 C ATOM 473 OD1 ASN A 33 -4.573 -5.258 -1.814 1.00 0.00 O ATOM 474 ND2 ASN A 33 -5.621 -5.826 0.106 1.00 0.00 N ATOM 0 H ASN A 33 -5.417 -3.996 -3.334 1.00 0.00 H new ATOM 0 HA ASN A 33 -6.220 -1.772 -1.546 1.00 0.00 H new ATOM 0 HB2 ASN A 33 -4.872 -3.116 0.190 1.00 0.00 H new ATOM 0 HB3 ASN A 33 -6.575 -3.425 -0.084 1.00 0.00 H new ATOM 0 HD21 ASN A 33 -5.307 -6.794 0.040 1.00 0.00 H new ATOM 0 HD22 ASN A 33 -6.199 -5.530 0.892 1.00 0.00 H new ATOM 481 N LYS A 34 -3.682 -1.247 -1.072 1.00 0.00 N ATOM 482 CA LYS A 34 -2.305 -0.776 -1.091 1.00 0.00 C ATOM 483 C LYS A 34 -1.340 -1.945 -0.913 1.00 0.00 C ATOM 484 O LYS A 34 -0.236 -1.941 -1.460 1.00 0.00 O ATOM 485 CB LYS A 34 -2.041 0.257 0.007 1.00 0.00 C ATOM 486 CG LYS A 34 -0.621 0.823 -0.003 1.00 0.00 C ATOM 487 CD LYS A 34 -0.110 1.174 1.382 1.00 0.00 C ATOM 488 CE LYS A 34 0.629 2.448 1.463 1.00 0.00 C ATOM 489 NZ LYS A 34 -0.221 3.601 1.141 1.00 0.00 N ATOM 0 H LYS A 34 -4.212 -0.964 -0.248 1.00 0.00 H new ATOM 0 HA LYS A 34 -2.143 -0.302 -2.059 1.00 0.00 H new ATOM 0 HB2 LYS A 34 -2.750 1.078 -0.102 1.00 0.00 H new ATOM 0 HB3 LYS A 34 -2.232 -0.202 0.977 1.00 0.00 H new ATOM 0 HG2 LYS A 34 0.051 0.095 -0.458 1.00 0.00 H new ATOM 0 HG3 LYS A 34 -0.596 1.715 -0.630 1.00 0.00 H new ATOM 0 HD2 LYS A 34 -0.957 1.217 2.067 1.00 0.00 H new ATOM 0 HD3 LYS A 34 0.540 0.370 1.729 1.00 0.00 H new ATOM 0 HE2 LYS A 34 1.036 2.567 2.467 1.00 0.00 H new ATOM 0 HE3 LYS A 34 1.476 2.420 0.777 1.00 0.00 H new ATOM 0 HZ1 LYS A 34 0.163 4.453 1.596 1.00 0.00 H new ATOM 0 HZ2 LYS A 34 -0.243 3.739 0.110 1.00 0.00 H new ATOM 0 HZ3 LYS A 34 -1.186 3.428 1.488 1.00 0.00 H new ATOM 503 N CYS A 35 -1.890 -3.053 -0.420 1.00 0.00 N ATOM 504 CA CYS A 35 -1.153 -4.304 -0.342 1.00 0.00 C ATOM 505 C CYS A 35 -0.730 -4.764 -1.734 1.00 0.00 C ATOM 506 O CYS A 35 0.369 -5.285 -1.922 1.00 0.00 O ATOM 507 CB CYS A 35 -1.976 -5.379 0.372 1.00 0.00 C ATOM 508 SG CYS A 35 -1.963 -5.251 2.176 1.00 0.00 S ATOM 0 H CYS A 35 -2.846 -3.106 -0.069 1.00 0.00 H new ATOM 0 HA CYS A 35 -0.250 -4.135 0.245 1.00 0.00 H new ATOM 0 HB2 CYS A 35 -3.007 -5.322 0.023 1.00 0.00 H new ATOM 0 HB3 CYS A 35 -1.596 -6.360 0.086 1.00 0.00 H new ATOM 0 HG CYS A 35 -2.689 -6.203 2.684 1.00 0.00 H new ATOM 513 N ASN A 36 -1.710 -4.812 -2.633 1.00 0.00 N ATOM 514 CA ASN A 36 -1.516 -5.396 -3.949 1.00 0.00 C ATOM 515 C ASN A 36 -0.822 -4.410 -4.884 1.00 0.00 C ATOM 516 O ASN A 36 -0.028 -4.809 -5.741 1.00 0.00 O ATOM 517 CB ASN A 36 -2.816 -5.975 -4.507 1.00 0.00 C ATOM 518 CG ASN A 36 -3.153 -7.341 -3.942 1.00 0.00 C ATOM 519 OD1 ASN A 36 -3.100 -7.462 -2.616 1.00 0.00 O flip ATOM 520 ND2 ASN A 36 -3.490 -8.271 -4.690 1.00 0.00 N flip ATOM 0 H ASN A 36 -2.649 -4.450 -2.469 1.00 0.00 H new ATOM 0 HA ASN A 36 -0.842 -6.248 -3.857 1.00 0.00 H new ATOM 0 HB2 ASN A 36 -3.634 -5.288 -4.291 1.00 0.00 H new ATOM 0 HB3 ASN A 36 -2.738 -6.047 -5.592 1.00 0.00 H new ATOM 0 HD21 ASN A 36 -3.515 -8.130 -5.700 1.00 0.00 H new ATOM 0 HD22 ASN A 36 -3.742 -9.177 -4.295 1.00 0.00 H new ATOM 527 N PHE A 37 -0.917 -3.132 -4.537 1.00 0.00 N ATOM 528 CA PHE A 37 -0.070 -2.104 -5.142 1.00 0.00 C ATOM 529 C PHE A 37 1.397 -2.398 -4.847 1.00 0.00 C ATOM 530 O PHE A 37 2.209 -2.522 -5.768 1.00 0.00 O ATOM 531 CB PHE A 37 -0.432 -0.678 -4.668 1.00 0.00 C ATOM 532 CG PHE A 37 0.429 0.398 -5.265 1.00 0.00 C ATOM 533 CD1 PHE A 37 0.374 0.571 -6.650 1.00 0.00 C ATOM 534 CD2 PHE A 37 1.322 1.165 -4.514 1.00 0.00 C ATOM 535 CE1 PHE A 37 1.206 1.476 -7.290 1.00 0.00 C ATOM 536 CE2 PHE A 37 2.192 2.062 -5.143 1.00 0.00 C ATOM 537 CZ PHE A 37 2.158 2.176 -6.544 1.00 0.00 C ATOM 0 H PHE A 37 -1.572 -2.780 -3.839 1.00 0.00 H new ATOM 0 HA PHE A 37 -0.245 -2.136 -6.217 1.00 0.00 H new ATOM 0 HB2 PHE A 37 -1.474 -0.476 -4.917 1.00 0.00 H new ATOM 0 HB3 PHE A 37 -0.350 -0.635 -3.582 1.00 0.00 H new ATOM 0 HD1 PHE A 37 -0.328 -0.009 -7.231 1.00 0.00 H new ATOM 0 HD2 PHE A 37 1.341 1.065 -3.439 1.00 0.00 H new ATOM 0 HE1 PHE A 37 1.119 1.639 -8.354 1.00 0.00 H new ATOM 0 HE2 PHE A 37 2.879 2.658 -4.561 1.00 0.00 H new ATOM 0 HZ PHE A 37 2.873 2.810 -7.048 1.00 0.00 H new ATOM 547 N CYS A 38 1.765 -2.281 -3.574 1.00 0.00 N ATOM 548 CA CYS A 38 3.173 -2.180 -3.197 1.00 0.00 C ATOM 549 C CYS A 38 3.913 -3.465 -3.538 1.00 0.00 C ATOM 550 O CYS A 38 5.143 -3.492 -3.605 1.00 0.00 O ATOM 551 CB CYS A 38 3.320 -1.819 -1.720 1.00 0.00 C ATOM 552 SG CYS A 38 2.710 -0.167 -1.298 1.00 0.00 S ATOM 0 H CYS A 38 1.113 -2.254 -2.790 1.00 0.00 H new ATOM 0 HA CYS A 38 3.626 -1.374 -3.774 1.00 0.00 H new ATOM 0 HB2 CYS A 38 2.784 -2.556 -1.122 1.00 0.00 H new ATOM 0 HB3 CYS A 38 4.372 -1.888 -1.443 1.00 0.00 H new ATOM 557 N ASN A 39 3.175 -4.576 -3.499 1.00 0.00 N ATOM 558 CA ASN A 39 3.730 -5.851 -3.944 1.00 0.00 C ATOM 559 C ASN A 39 4.024 -5.799 -5.442 1.00 0.00 C ATOM 560 O ASN A 39 5.124 -6.142 -5.879 1.00 0.00 O ATOM 561 CB ASN A 39 2.855 -7.024 -3.518 1.00 0.00 C ATOM 562 CG ASN A 39 3.152 -7.516 -2.112 1.00 0.00 C ATOM 563 OD1 ASN A 39 4.274 -7.964 -1.827 1.00 0.00 O ATOM 564 ND2 ASN A 39 2.108 -7.605 -1.288 1.00 0.00 N ATOM 0 H ASN A 39 2.210 -4.618 -3.170 1.00 0.00 H new ATOM 0 HA ASN A 39 4.685 -6.024 -3.447 1.00 0.00 H new ATOM 0 HB2 ASN A 39 1.808 -6.728 -3.578 1.00 0.00 H new ATOM 0 HB3 ASN A 39 2.994 -7.846 -4.220 1.00 0.00 H new ATOM 0 HD21 ASN A 39 2.213 -8.056 -0.379 1.00 0.00 H new ATOM 0 HD22 ASN A 39 1.205 -7.222 -1.566 1.00 0.00 H new ATOM 571 N ALA A 40 3.173 -5.057 -6.150 1.00 0.00 N ATOM 572 CA ALA A 40 3.379 -4.816 -7.571 1.00 0.00 C ATOM 573 C ALA A 40 4.588 -3.912 -7.785 1.00 0.00 C ATOM 574 O ALA A 40 5.107 -3.800 -8.896 1.00 0.00 O ATOM 575 CB ALA A 40 2.124 -4.211 -8.194 1.00 0.00 C ATOM 0 H ALA A 40 2.339 -4.616 -5.762 1.00 0.00 H new ATOM 0 HA ALA A 40 3.576 -5.768 -8.065 1.00 0.00 H new ATOM 0 HB1 ALA A 40 2.293 -4.036 -9.257 1.00 0.00 H new ATOM 0 HB2 ALA A 40 1.288 -4.898 -8.068 1.00 0.00 H new ATOM 0 HB3 ALA A 40 1.894 -3.265 -7.703 1.00 0.00 H new ATOM 581 N VAL A 41 4.903 -3.131 -6.755 1.00 0.00 N ATOM 582 CA VAL A 41 5.924 -2.098 -6.869 1.00 0.00 C ATOM 583 C VAL A 41 7.300 -2.674 -6.553 1.00 0.00 C ATOM 584 O VAL A 41 8.279 -2.399 -7.244 1.00 0.00 O ATOM 585 CB VAL A 41 5.557 -0.880 -5.995 1.00 0.00 C ATOM 586 CG1 VAL A 41 6.592 0.235 -6.085 1.00 0.00 C ATOM 587 CG2 VAL A 41 4.167 -0.357 -6.318 1.00 0.00 C ATOM 0 H VAL A 41 4.466 -3.195 -5.835 1.00 0.00 H new ATOM 0 HA VAL A 41 5.968 -1.739 -7.897 1.00 0.00 H new ATOM 0 HB VAL A 41 5.554 -1.233 -4.964 1.00 0.00 H new ATOM 0 HG11 VAL A 41 6.286 1.068 -5.452 1.00 0.00 H new ATOM 0 HG12 VAL A 41 7.560 -0.139 -5.750 1.00 0.00 H new ATOM 0 HG13 VAL A 41 6.672 0.575 -7.118 1.00 0.00 H new ATOM 0 HG21 VAL A 41 3.944 0.500 -5.683 1.00 0.00 H new ATOM 0 HG22 VAL A 41 4.126 -0.054 -7.364 1.00 0.00 H new ATOM 0 HG23 VAL A 41 3.432 -1.142 -6.139 1.00 0.00 H new ATOM 597 N VAL A 42 7.399 -3.277 -5.368 1.00 0.00 N ATOM 598 CA VAL A 42 8.656 -3.859 -4.920 1.00 0.00 C ATOM 599 C VAL A 42 9.081 -4.987 -5.864 1.00 0.00 C ATOM 600 O VAL A 42 10.249 -5.064 -6.254 1.00 0.00 O ATOM 601 CB VAL A 42 8.558 -4.297 -3.447 1.00 0.00 C ATOM 602 CG1 VAL A 42 8.576 -3.115 -2.483 1.00 0.00 C ATOM 603 CG2 VAL A 42 7.342 -5.176 -3.200 1.00 0.00 C ATOM 0 H VAL A 42 6.627 -3.373 -4.708 1.00 0.00 H new ATOM 0 HA VAL A 42 9.443 -3.106 -4.959 1.00 0.00 H new ATOM 0 HB VAL A 42 9.450 -4.890 -3.247 1.00 0.00 H new ATOM 0 HG11 VAL A 42 8.504 -3.480 -1.458 1.00 0.00 H new ATOM 0 HG12 VAL A 42 9.506 -2.559 -2.606 1.00 0.00 H new ATOM 0 HG13 VAL A 42 7.731 -2.460 -2.695 1.00 0.00 H new ATOM 0 HG21 VAL A 42 7.309 -5.464 -2.149 1.00 0.00 H new ATOM 0 HG22 VAL A 42 6.437 -4.625 -3.454 1.00 0.00 H new ATOM 0 HG23 VAL A 42 7.408 -6.070 -3.819 1.00 0.00 H new ATOM 613 N GLU A 43 8.066 -5.526 -6.553 1.00 0.00 N ATOM 614 CA GLU A 43 8.306 -6.504 -7.604 1.00 0.00 C ATOM 615 C GLU A 43 8.796 -5.819 -8.872 1.00 0.00 C ATOM 616 O GLU A 43 9.521 -6.405 -9.675 1.00 0.00 O ATOM 617 CB GLU A 43 6.986 -7.251 -7.846 1.00 0.00 C ATOM 618 CG GLU A 43 6.494 -8.301 -7.029 1.00 0.00 C ATOM 619 CD GLU A 43 7.056 -8.413 -5.644 1.00 0.00 C ATOM 620 OE1 GLU A 43 7.081 -7.499 -4.838 1.00 0.00 O ATOM 621 OE2 GLU A 43 7.496 -9.558 -5.404 1.00 0.00 O ATOM 0 H GLU A 43 7.084 -5.300 -6.398 1.00 0.00 H new ATOM 0 HA GLU A 43 9.084 -7.208 -7.307 1.00 0.00 H new ATOM 0 HB2 GLU A 43 6.207 -6.489 -7.860 1.00 0.00 H new ATOM 0 HB3 GLU A 43 7.051 -7.659 -8.855 1.00 0.00 H new ATOM 0 HG2 GLU A 43 5.413 -8.187 -6.947 1.00 0.00 H new ATOM 0 HG3 GLU A 43 6.676 -9.244 -7.545 1.00 0.00 H new ATOM 628 N SER A 44 8.225 -4.645 -9.140 1.00 0.00 N ATOM 629 CA SER A 44 8.607 -3.870 -10.312 1.00 0.00 C ATOM 630 C SER A 44 10.073 -3.467 -10.234 1.00 0.00 C ATOM 631 O SER A 44 10.688 -3.094 -11.231 1.00 0.00 O ATOM 632 CB SER A 44 7.701 -2.664 -10.511 1.00 0.00 C ATOM 633 OG SER A 44 8.086 -1.571 -9.700 1.00 0.00 O ATOM 0 H SER A 44 7.502 -4.215 -8.564 1.00 0.00 H new ATOM 0 HA SER A 44 8.480 -4.505 -11.189 1.00 0.00 H new ATOM 0 HB2 SER A 44 7.723 -2.363 -11.558 1.00 0.00 H new ATOM 0 HB3 SER A 44 6.672 -2.942 -10.281 1.00 0.00 H new ATOM 0 HG SER A 44 7.933 -1.793 -8.758 1.00 0.00 H new ATOM 639 N ASN A 45 10.612 -3.499 -9.017 1.00 0.00 N ATOM 640 CA ASN A 45 11.944 -2.958 -8.767 1.00 0.00 C ATOM 641 C ASN A 45 11.930 -1.439 -8.896 1.00 0.00 C ATOM 642 O ASN A 45 12.915 -0.828 -9.309 1.00 0.00 O ATOM 643 CB ASN A 45 13.002 -3.652 -9.619 1.00 0.00 C ATOM 644 CG ASN A 45 14.420 -3.398 -9.141 1.00 0.00 C ATOM 645 OD1 ASN A 45 15.025 -2.367 -9.472 1.00 0.00 O ATOM 646 ND2 ASN A 45 14.979 -4.363 -8.412 1.00 0.00 N ATOM 0 H ASN A 45 10.151 -3.890 -8.196 1.00 0.00 H new ATOM 0 HA ASN A 45 12.233 -3.174 -7.738 1.00 0.00 H new ATOM 0 HB2 ASN A 45 12.813 -4.725 -9.618 1.00 0.00 H new ATOM 0 HB3 ASN A 45 12.908 -3.313 -10.651 1.00 0.00 H new ATOM 0 HD21 ASN A 45 15.946 -4.272 -8.101 1.00 0.00 H new ATOM 0 HD22 ASN A 45 14.440 -5.193 -8.165 1.00 0.00 H new ATOM 653 N GLY A 46 10.874 -0.832 -8.359 1.00 0.00 N ATOM 654 CA GLY A 46 10.797 0.618 -8.261 1.00 0.00 C ATOM 655 C GLY A 46 10.830 1.247 -9.652 1.00 0.00 C ATOM 656 O GLY A 46 11.895 1.374 -10.259 1.00 0.00 O ATOM 0 H GLY A 46 10.062 -1.324 -7.986 1.00 0.00 H new ATOM 0 HA2 GLY A 46 9.880 0.906 -7.746 1.00 0.00 H new ATOM 0 HA3 GLY A 46 11.629 0.993 -7.665 1.00 0.00 H new ATOM 660 N THR A 47 9.645 1.385 -10.241 1.00 0.00 N ATOM 661 CA THR A 47 9.528 1.703 -11.659 1.00 0.00 C ATOM 662 C THR A 47 8.064 1.888 -12.041 1.00 0.00 C ATOM 663 O THR A 47 7.686 2.897 -12.636 1.00 0.00 O ATOM 664 CB THR A 47 10.204 0.587 -12.561 1.00 0.00 C ATOM 665 OG1 THR A 47 10.360 1.183 -13.888 1.00 0.00 O ATOM 666 CG2 THR A 47 9.421 -0.725 -12.609 1.00 0.00 C ATOM 0 H THR A 47 8.753 1.281 -9.757 1.00 0.00 H new ATOM 0 HA THR A 47 10.059 2.638 -11.838 1.00 0.00 H new ATOM 0 HB THR A 47 11.164 0.295 -12.134 1.00 0.00 H new ATOM 0 HG1 THR A 47 10.778 0.533 -14.491 1.00 0.00 H new ATOM 0 HG21 THR A 47 9.945 -1.439 -13.245 1.00 0.00 H new ATOM 0 HG22 THR A 47 9.332 -1.133 -11.602 1.00 0.00 H new ATOM 0 HG23 THR A 47 8.426 -0.540 -13.014 1.00 0.00 H new ATOM 674 N LEU A 48 7.224 1.003 -11.512 1.00 0.00 N ATOM 675 CA LEU A 48 5.780 1.147 -11.648 1.00 0.00 C ATOM 676 C LEU A 48 5.311 2.438 -10.987 1.00 0.00 C ATOM 677 O LEU A 48 5.155 3.467 -11.646 1.00 0.00 O ATOM 678 CB LEU A 48 5.128 -0.123 -11.078 1.00 0.00 C ATOM 679 CG LEU A 48 3.657 -0.047 -10.714 1.00 0.00 C ATOM 680 CD1 LEU A 48 2.949 -1.362 -11.009 1.00 0.00 C ATOM 681 CD2 LEU A 48 3.531 0.289 -9.231 1.00 0.00 C ATOM 0 H LEU A 48 7.519 0.180 -10.986 1.00 0.00 H new ATOM 0 HA LEU A 48 5.479 1.238 -12.692 1.00 0.00 H new ATOM 0 HB2 LEU A 48 5.254 -0.923 -11.807 1.00 0.00 H new ATOM 0 HB3 LEU A 48 5.682 -0.415 -10.186 1.00 0.00 H new ATOM 0 HG LEU A 48 3.185 0.729 -11.316 1.00 0.00 H new ATOM 0 HD11 LEU A 48 1.897 -1.277 -10.738 1.00 0.00 H new ATOM 0 HD12 LEU A 48 3.033 -1.590 -12.072 1.00 0.00 H new ATOM 0 HD13 LEU A 48 3.410 -2.161 -10.429 1.00 0.00 H new ATOM 0 HD21 LEU A 48 2.477 0.346 -8.959 1.00 0.00 H new ATOM 0 HD22 LEU A 48 4.017 -0.487 -8.640 1.00 0.00 H new ATOM 0 HD23 LEU A 48 4.009 1.248 -9.033 1.00 0.00 H new ATOM 693 N THR A 49 5.300 2.423 -9.657 1.00 0.00 N ATOM 694 CA THR A 49 4.967 3.611 -8.886 1.00 0.00 C ATOM 695 C THR A 49 3.503 3.988 -9.094 1.00 0.00 C ATOM 696 O THR A 49 2.811 3.385 -9.917 1.00 0.00 O ATOM 697 CB THR A 49 5.913 4.831 -9.256 1.00 0.00 C ATOM 698 OG1 THR A 49 7.176 4.282 -9.698 1.00 0.00 O ATOM 699 CG2 THR A 49 6.042 5.874 -8.146 1.00 0.00 C ATOM 0 H THR A 49 5.518 1.601 -9.094 1.00 0.00 H new ATOM 0 HA THR A 49 5.125 3.378 -7.833 1.00 0.00 H new ATOM 0 HB THR A 49 5.465 5.408 -10.065 1.00 0.00 H new ATOM 0 HG1 THR A 49 7.785 5.012 -9.937 1.00 0.00 H new ATOM 0 HG21 THR A 49 6.704 6.675 -8.475 1.00 0.00 H new ATOM 0 HG22 THR A 49 5.059 6.286 -7.918 1.00 0.00 H new ATOM 0 HG23 THR A 49 6.455 5.405 -7.253 1.00 0.00 H new ATOM 707 N LEU A 50 2.982 4.778 -8.158 1.00 0.00 N ATOM 708 CA LEU A 50 1.548 5.017 -8.071 1.00 0.00 C ATOM 709 C LEU A 50 1.133 6.113 -9.052 1.00 0.00 C ATOM 710 O LEU A 50 1.874 7.073 -9.269 1.00 0.00 O ATOM 711 CB LEU A 50 1.207 5.332 -6.607 1.00 0.00 C ATOM 712 CG LEU A 50 -0.126 6.005 -6.333 1.00 0.00 C ATOM 713 CD1 LEU A 50 -1.250 4.980 -6.246 1.00 0.00 C ATOM 714 CD2 LEU A 50 -0.029 6.786 -5.028 1.00 0.00 C ATOM 0 H LEU A 50 3.534 5.263 -7.450 1.00 0.00 H new ATOM 0 HA LEU A 50 0.977 4.136 -8.363 1.00 0.00 H new ATOM 0 HB2 LEU A 50 1.235 4.398 -6.045 1.00 0.00 H new ATOM 0 HB3 LEU A 50 1.995 5.969 -6.206 1.00 0.00 H new ATOM 0 HG LEU A 50 -0.355 6.682 -7.156 1.00 0.00 H new ATOM 0 HD11 LEU A 50 -2.193 5.490 -6.049 1.00 0.00 H new ATOM 0 HD12 LEU A 50 -1.321 4.437 -7.188 1.00 0.00 H new ATOM 0 HD13 LEU A 50 -1.041 4.279 -5.438 1.00 0.00 H new ATOM 0 HD21 LEU A 50 -0.983 7.273 -4.824 1.00 0.00 H new ATOM 0 HD22 LEU A 50 0.212 6.104 -4.213 1.00 0.00 H new ATOM 0 HD23 LEU A 50 0.753 7.541 -5.113 1.00 0.00 H new ATOM 726 N SER A 51 -0.174 6.145 -9.322 1.00 0.00 N ATOM 727 CA SER A 51 -0.755 7.207 -10.131 1.00 0.00 C ATOM 728 C SER A 51 -1.677 8.079 -9.291 1.00 0.00 C ATOM 729 O SER A 51 -1.637 9.306 -9.359 1.00 0.00 O ATOM 730 CB SER A 51 -1.475 6.648 -11.352 1.00 0.00 C ATOM 731 OG SER A 51 -2.253 7.642 -11.996 1.00 0.00 O ATOM 0 H SER A 51 -0.843 5.449 -8.992 1.00 0.00 H new ATOM 0 HA SER A 51 0.058 7.833 -10.498 1.00 0.00 H new ATOM 0 HB2 SER A 51 -0.745 6.245 -12.054 1.00 0.00 H new ATOM 0 HB3 SER A 51 -2.117 5.821 -11.050 1.00 0.00 H new ATOM 0 HG SER A 51 -3.157 7.645 -11.618 1.00 0.00 H new ATOM 737 N HIS A 52 -2.459 7.425 -8.433 1.00 0.00 N ATOM 738 CA HIS A 52 -3.489 8.125 -7.673 1.00 0.00 C ATOM 739 C HIS A 52 -4.200 7.161 -6.730 1.00 0.00 C ATOM 740 O HIS A 52 -4.301 5.964 -7.008 1.00 0.00 O ATOM 741 CB HIS A 52 -4.547 8.826 -8.565 1.00 0.00 C ATOM 742 CG HIS A 52 -5.158 7.897 -9.568 1.00 0.00 C ATOM 743 ND1 HIS A 52 -4.582 6.897 -10.282 1.00 0.00 N flip ATOM 744 CD2 HIS A 52 -6.462 7.964 -9.992 1.00 0.00 C flip ATOM 745 CE1 HIS A 52 -5.527 6.424 -11.155 1.00 0.00 C flip ATOM 746 NE2 HIS A 52 -6.656 7.062 -10.941 1.00 0.00 N flip ATOM 0 H HIS A 52 -2.399 6.423 -8.249 1.00 0.00 H new ATOM 0 HA HIS A 52 -2.969 8.901 -7.112 1.00 0.00 H new ATOM 0 HB2 HIS A 52 -5.332 9.241 -7.933 1.00 0.00 H new ATOM 0 HB3 HIS A 52 -4.081 9.663 -9.086 1.00 0.00 H new ATOM 0 HD2 HIS A 52 -7.210 8.644 -9.612 1.00 0.00 H new ATOM 0 HE1 HIS A 52 -5.370 5.654 -11.896 1.00 0.00 H new ATOM 0 HE2 HIS A 52 -7.537 6.890 -11.426 1.00 0.00 H new ATOM 755 N PHE A 53 -4.975 7.744 -5.811 1.00 0.00 N ATOM 756 CA PHE A 53 -5.673 6.946 -4.810 1.00 0.00 C ATOM 757 C PHE A 53 -7.170 6.920 -5.102 1.00 0.00 C ATOM 758 O PHE A 53 -7.979 6.614 -4.222 1.00 0.00 O ATOM 759 CB PHE A 53 -5.450 7.442 -3.359 1.00 0.00 C ATOM 760 CG PHE A 53 -4.000 7.426 -2.964 1.00 0.00 C ATOM 761 CD1 PHE A 53 -3.023 8.185 -3.607 1.00 0.00 C ATOM 762 CD2 PHE A 53 -3.652 6.665 -1.845 1.00 0.00 C ATOM 763 CE1 PHE A 53 -1.734 8.284 -3.069 1.00 0.00 C ATOM 764 CE2 PHE A 53 -2.355 6.669 -1.355 1.00 0.00 C ATOM 765 CZ PHE A 53 -1.393 7.472 -1.972 1.00 0.00 C ATOM 0 H PHE A 53 -5.131 8.750 -5.742 1.00 0.00 H new ATOM 0 HA PHE A 53 -5.250 5.944 -4.879 1.00 0.00 H new ATOM 0 HB2 PHE A 53 -5.839 8.455 -3.261 1.00 0.00 H new ATOM 0 HB3 PHE A 53 -6.018 6.814 -2.672 1.00 0.00 H new ATOM 0 HD1 PHE A 53 -3.262 8.700 -4.526 1.00 0.00 H new ATOM 0 HD2 PHE A 53 -4.404 6.065 -1.355 1.00 0.00 H new ATOM 0 HE1 PHE A 53 -1.014 8.971 -3.489 1.00 0.00 H new ATOM 0 HE2 PHE A 53 -2.091 6.057 -0.505 1.00 0.00 H new ATOM 0 HZ PHE A 53 -0.378 7.469 -1.603 1.00 0.00 H new ATOM 775 N GLY A 54 -7.501 7.004 -6.389 1.00 0.00 N ATOM 776 CA GLY A 54 -8.863 6.745 -6.841 1.00 0.00 C ATOM 777 C GLY A 54 -9.049 5.254 -7.122 1.00 0.00 C ATOM 778 O GLY A 54 -8.357 4.418 -6.538 1.00 0.00 O ATOM 0 H GLY A 54 -6.847 7.248 -7.133 1.00 0.00 H new ATOM 0 HA2 GLY A 54 -9.574 7.071 -6.082 1.00 0.00 H new ATOM 0 HA3 GLY A 54 -9.071 7.322 -7.742 1.00 0.00 H new ATOM 782 N LYS A 55 -9.776 4.964 -8.198 1.00 0.00 N ATOM 783 CA LYS A 55 -9.706 3.642 -8.827 1.00 0.00 C ATOM 784 C LYS A 55 -9.526 3.782 -10.328 1.00 0.00 C ATOM 785 O LYS A 55 -10.373 3.421 -11.145 1.00 0.00 O ATOM 786 CB LYS A 55 -10.925 2.793 -8.490 1.00 0.00 C ATOM 787 CG LYS A 55 -12.222 3.590 -8.336 1.00 0.00 C ATOM 788 CD LYS A 55 -13.466 2.733 -8.463 1.00 0.00 C ATOM 789 CE LYS A 55 -14.735 3.448 -8.232 1.00 0.00 C ATOM 790 NZ LYS A 55 -15.194 3.322 -6.842 1.00 0.00 N ATOM 0 H LYS A 55 -10.415 5.617 -8.651 1.00 0.00 H new ATOM 0 HA LYS A 55 -8.837 3.122 -8.424 1.00 0.00 H new ATOM 0 HB2 LYS A 55 -11.061 2.047 -9.272 1.00 0.00 H new ATOM 0 HB3 LYS A 55 -10.732 2.252 -7.564 1.00 0.00 H new ATOM 0 HG2 LYS A 55 -12.225 4.083 -7.364 1.00 0.00 H new ATOM 0 HG3 LYS A 55 -12.251 4.375 -9.091 1.00 0.00 H new ATOM 0 HD2 LYS A 55 -13.488 2.295 -9.461 1.00 0.00 H new ATOM 0 HD3 LYS A 55 -13.396 1.908 -7.754 1.00 0.00 H new ATOM 0 HE2 LYS A 55 -14.607 4.502 -8.477 1.00 0.00 H new ATOM 0 HE3 LYS A 55 -15.499 3.056 -8.903 1.00 0.00 H new ATOM 0 HZ1 LYS A 55 -16.089 3.839 -6.724 1.00 0.00 H new ATOM 0 HZ2 LYS A 55 -15.342 2.318 -6.615 1.00 0.00 H new ATOM 0 HZ3 LYS A 55 -14.477 3.720 -6.202 1.00 0.00 H new ATOM 804 N CYS A 56 -8.383 4.362 -10.719 1.00 0.00 N ATOM 805 CA CYS A 56 -7.869 4.156 -12.080 1.00 0.00 C ATOM 806 C CYS A 56 -8.848 4.715 -13.101 1.00 0.00 C ATOM 807 O CYS A 56 -8.757 5.897 -13.464 1.00 0.00 O ATOM 808 CB CYS A 56 -7.573 2.680 -12.317 1.00 0.00 C ATOM 809 SG CYS A 56 -6.203 2.341 -13.445 1.00 0.00 S ATOM 810 OXT CYS A 56 -9.712 3.978 -13.599 1.00 0.00 O ATOM 0 H CYS A 56 -7.808 4.963 -10.129 1.00 0.00 H new ATOM 0 HA CYS A 56 -6.930 4.697 -12.197 1.00 0.00 H new ATOM 0 HB2 CYS A 56 -7.357 2.211 -11.357 1.00 0.00 H new ATOM 0 HB3 CYS A 56 -8.472 2.204 -12.709 1.00 0.00 H new